Compound np-011221 (C21H20O8)

Structural Information

Molecular Formula

SMILES

CC12CCCC(O1)C3=C(O2)C(=C4C(=C3O)C(=O)C5=C(O4)C=CC(=C5OC)O)OC

InChI

InChI=1S/C21H20O8/c1-21-8-4-5-11(28-21)13-16(24)14-15(23)12-10(7-6-9(22)17(12)25-2)27-18(14)20(26-3)19(13)29-21/h6-7,11,22,24H,4-5,8H2,1-3H3

InChIKey

MTCOVRSZCNNQLP-UHFFFAOYSA-N

Compound name

3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	401.123076	188.6
[M+Na]+	423.105018	199.5
[M-H]-	399.108524	194.8
[M+NH4]+	418.149623	201.2
[M+K]+	439.078958	200.3
[M+H-H2O]+	383.113060	179.4
[M+HCOO]-	445.114001	198.0
[M+CH3COO]-	459.129651	198.9
[M+Na-2H]-	421.090466	197.4
[M]+	400.11525142	197.6
[M]-	400.11634858	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.123076

188.6

[M+Na]+

423.105018

199.5

[M-H]-

399.108524

194.8

[M+NH4]+

418.149623

201.2

[M+K]+

439.078958

200.3

[M+H-H2O]+

383.113060

179.4

[M+HCOO]-

445.114001

198.0

[M+CH3COO]-

459.129651

198.9

[M+Na-2H]-

421.090466

197.4

[M]+

400.11525142

197.6

[M]-

400.11634858

197.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Compound np-011221

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe